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Prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate

E3L001632
Internal ID: BDB001632
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001632/BDB001632.sdf
Basic Properties
Compound ID
E3L001632
Internal ID
BDB001632
Molecular formula
C17H11N3O3
Molecular weight
305.293000
Exact mass
305.080041
XLogP
1.9098
TPSA
74.0800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 11009.00000000 nM
1 activity record(s) imported
InChIKey
CSUAPNQISCNOJK-UHFFFAOYSA-N
SMILES
C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21
Aliases
BDBM32765 (preferred) Prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate (source_name) BDBM32765 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32765 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32765 Open - 10.7270/Q21G0JQS
PubChem CID658532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOC(=O)c1ccccc1C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001632/BDB001632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001632/BDB001632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001632/BDB001632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001632/BDB001632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001632/BDB001632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32765 IC50 11009 nM Low DOI: 10.7270/Q21G0JQS 1